(11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium

C27H27F2O2Re- — CID 149077761

About (11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium

(11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium (PubChem CID 149077761) has the molecular formula C27H27F2O2Re- and a molecular weight of 607.71 g/mol. Its IUPAC name is (11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium.

Molecular Properties

• Compound Name: (11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium
• PubChem CID: 149077761
• Molecular Formula: C27H27F2O2Re-
• Molecular Weight: 607.71 g/mol
• Exact Mass: 608.15
• IUPAC Name: (11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium
• SMILES: C#CC(F)(F)[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3cc[c-]cc3)C[C@@]21C.[Re]
• InChI: InChI=1S/C27H27F2O2.Re/c1-3-27(28,29)26(31)14-13-23-21-11-9-18-15-19(30)10-12-20(18)24(21)22(16-25(23,26)2)17-7-5-4-6-8-17;/h1,5-8,15,21-23,31H,9-14,16H2,2H3;/q-1;/t21?,22-,23?,25+,26+;/m1./s1
• InChIKey: MHHVTJOPHNSQLQ-BWEJOSBUSA-N
• XLogP: 5.38
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium?

The IUPAC name of (11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium (CID 149077761) is (11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium.

What is the SMILES notation for (11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium?

The canonical SMILES for (11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium is C#CC(F)(F)[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3cc[c-]cc3)C[C@@]21C.[Re].

What is the InChIKey of (11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium?

The InChIKey is MHHVTJOPHNSQLQ-BWEJOSBUSA-N. The full InChI is InChI=1S/C27H27F2O2.Re/c1-3-27(28,29)26(31)14-13-23-21-11-9-18-15-19(30)10-12-20(18)24(21)22(16-25(23,26)2)17-7-5-4-6-8-17;/h1,5-8,15,21-23,31H,9-14,16H2,2H3;/q-1;/t21?,22-,23?,25+,26+;/m1./s1.

What are the key properties of (11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium?

(11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium has a molecular weight of 607.71 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium is sourced from PubChem (CID 149077761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).